3-[1-[[3-[5-(3-morpholin-4-ylpropylselanyl)pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile

C29H28N6O2Se — CID 177375721

IUPAC3-[1-[[3-[5-(3-morpholin-4-ylpropylselanyl)pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile
SMILESN#Cc1cccc(-c2ccc(=O)n(Cc3cccc(-c4ncc([Se]CCCN5CCOCC5)cn4)c3)n2)c1
InChIInChI=1S/C29H28N6O2Se/c30-18-22-4-1-6-24(16-22)27-8-9-28(36)35(33-27)21-23-5-2-7-25(17-23)29-31-19-26(20-32-29)38-15-3-10-34-11-13-37-14-12-34/h1-2,4-9,16-17,19-20H,3,10-15,21H2
InChIKeyMDYJNKKTMUHDBP-UHFFFAOYSA-N
MW571.54 g/mol
LogP2.76
Rot. Bonds9

About 3-[1-[[3-[5-(3-morpholin-4-ylpropylselanyl)pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile

3-[1-[[3-[5-(3-morpholin-4-ylpropylselanyl)pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile (PubChem CID 177375721) has the molecular formula C29H28N6O2Se and a molecular weight of 571.54 g/mol. Its IUPAC name is 3-[1-[[3-[5-(3-morpholin-4-ylpropylselanyl)pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[1-[[3-[5-(3-morpholin-4-ylpropylselanyl)pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile
PubChem CID177375721
Molecular FormulaC29H28N6O2Se
Molecular Weight571.54 g/mol
Exact Mass572.14
IUPAC Name3-[1-[[3-[5-(3-morpholin-4-ylpropylselanyl)pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile
SMILESN#Cc1cccc(-c2ccc(=O)n(Cc3cccc(-c4ncc([Se]CCCN5CCOCC5)cn4)c3)n2)c1
InChIInChI=1S/C29H28N6O2Se/c30-18-22-4-1-6-24(16-22)27-8-9-28(36)35(33-27)21-23-5-2-7-25(17-23)29-31-19-26(20-32-29)38-15-3-10-34-11-13-37-14-12-34/h1-2,4-9,16-17,19-20H,3,10-15,21H2
InChIKeyMDYJNKKTMUHDBP-UHFFFAOYSA-N
XLogP2.76
TPSA96.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.54
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

Tepotinib
CID 25171648
Tepotinib Hydrochloride
CID 46700774
3-(1-{3-[5-(3-Dimethylaminopropoxy)-pyrimidin-2-yl]benzyl}-6-oxo-1,6-dihydropyridazin-3-yl)benzonitrile
CID 59484959
3-[1,6-Dihydro-1-[[3-[5-[2-(4-morpholinyl)ethoxy]-2-pyrimidinyl]phenyl]methyl]-6-oxo-3-pyridazinyl]benzonitrile
CID 68509959
6-(3,5-Difluorophenyl)-2-[[3-(5-methylpyrimidin-2-yl)phenyl]methyl]pyridazin-3-one
CID 68512172
3-[1-[[(2S)-4-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]morpholin-2-yl]methyl]-6-oxopyridazin-3-yl]benzonitrile
CID 118714684
6-(3,5-Difluorophenyl)-2-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one
CID 59484839
2-[[3-[5-[3-(Dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-6-(3-fluorophenyl)pyridazin-3-one
CID 68506553
3-[6-oxo-1-[[(2S)-4-[5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]morpholin-2-yl]methyl]pyridazin-3-yl]benzonitrile
CID 72190201
3-[1-[[(2S)-4-[5-[1-(2-hydroxyethyl)-3,6-dihydro-2H-pyridin-4-yl]pyrimidin-2-yl]morpholin-2-yl]methyl]-6-oxopyridazin-3-yl]benzonitrile
CID 72190203
3-[1-[[(2S)-4-[5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrimidin-2-yl]morpholin-2-yl]methyl]-6-oxopyridazin-3-yl]benzonitrile
CID 72190518
3-[1-[[(2S)-4-[5-[1-[1-(oxan-4-yl)piperidin-4-yl]pyrazol-4-yl]pyrimidin-2-yl]morpholin-2-yl]methyl]-6-oxopyridazin-3-yl]benzonitrile
CID 72192645

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[3-[5-(3-morpholin-4-ylpropylselanyl)pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile?
The IUPAC name of 3-[1-[[3-[5-(3-morpholin-4-ylpropylselanyl)pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile (CID 177375721) is 3-[1-[[3-[5-(3-morpholin-4-ylpropylselanyl)pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile.
What is the SMILES notation for 3-[1-[[3-[5-(3-morpholin-4-ylpropylselanyl)pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile?
The canonical SMILES for 3-[1-[[3-[5-(3-morpholin-4-ylpropylselanyl)pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile is N#Cc1cccc(-c2ccc(=O)n(Cc3cccc(-c4ncc([Se]CCCN5CCOCC5)cn4)c3)n2)c1.
What is the InChIKey of 3-[1-[[3-[5-(3-morpholin-4-ylpropylselanyl)pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile?
The InChIKey is MDYJNKKTMUHDBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N6O2Se/c30-18-22-4-1-6-24(16-22)27-8-9-28(36)35(33-27)21-23-5-2-7-25(17-23)29-31-19-26(20-32-29)38-15-3-10-34-11-13-37-14-12-34/h1-2,4-9,16-17,19-20H,3,10-15,21H2.
What are the key properties of 3-[1-[[3-[5-(3-morpholin-4-ylpropylselanyl)pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile?
3-[1-[[3-[5-(3-morpholin-4-ylpropylselanyl)pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile has a molecular weight of 571.54 g/mol, XLogP of 2.76, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[3-[5-(3-morpholin-4-ylpropylselanyl)pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile is sourced from PubChem (CID 177375721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).